Molecular Evolution: Automated Manipulation of Hierarchical Chemical Topology and Its Application to Average Molecular Structures

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@Article{nachbar:2000:meamhtaams,
  author =       "Robert B. Nachbar",
  title =        "Molecular Evolution: Automated Manipulation of
                 Hierarchical Chemical Topology and Its Application to
                 Average Molecular Structures",
  journal =      "Genetic Programming and Evolvable Machines",
  year =         "2000",
  volume =       "1",
  number =       "1/2",
  pages =        "57--94",
  month =        apr,
  keywords =     "genetic algorithms, genetic programming, chemical
                 topology, hierarchy, Mathematica,topological
                 descriptor, average chemical structure",
  ISSN =         "1389-2576",
  DOI =          "doi:10.1023/A:1010072431120",
  abstract =     "A simple hierarchical data structure (tree) and
                 associated set of algorithms (written in Mathematica)
                 have been developed that permit the direct manipulation
                 of the topology of a molecule while simultaneously
                 maintaining valid chemical valence. Coupled with a
                 genetic algorithm optimization engine, these
                 computational tools can be used to optimize chemical
                 structures under the guidance of an appropriate fitness
                 function. A detailed study of the factors that
                 influence the performance of the method revealed that
                 it is strongly dependent on the size and complexity of
                 the evolved chemical structures. The effects of
                 population size and choice of genetic operators are
                 much smaller. The results of an exploration into the
                 discovery of average molecular structures using this
                 methodology is also described.",
  notes =        "Article ID: 253705",
}

Genetic Programming entries for Robert B Nachbar

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